2-ethynyl-5-fluorocyclohexa-1,3-diene

C8H7F — CID 91217887

IUPAC2-ethynyl-5-fluorocyclohexa-1,3-diene
SMILESC#CC1=CCC(F)C=C1
InChIInChI=1S/C8H7F/c1-2-7-3-5-8(9)6-4-7/h1,3-5,8H,6H2
InChIKeyUAYHTFUJGZDYAL-UHFFFAOYSA-N
MW122.14 g/mol
LogP1.84
Rot. Bonds

About 2-ethynyl-5-fluorocyclohexa-1,3-diene

2-ethynyl-5-fluorocyclohexa-1,3-diene (PubChem CID 91217887) has the molecular formula C8H7F and a molecular weight of 122.14 g/mol. Its IUPAC name is 2-ethynyl-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethynyl-5-fluorocyclohexa-1,3-diene
PubChem CID91217887
Molecular FormulaC8H7F
Molecular Weight122.14 g/mol
Exact Mass122.05
IUPAC Name2-ethynyl-5-fluorocyclohexa-1,3-diene
SMILESC#CC1=CCC(F)C=C1
InChIInChI=1S/C8H7F/c1-2-7-3-5-8(9)6-4-7/h1,3-5,8H,6H2
InChIKeyUAYHTFUJGZDYAL-UHFFFAOYSA-N
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Ethinylcyclohexa-1,3-diene
CID 10944644
1-Fluorophenylacetylene
CID 86659357
6-Ethynyl-2,6-difluorocyclohexa-1,3-diene
CID 87090453
5-Fluoro-2-prop-1-ynylcyclohexa-1,3-diene
CID 89176308
5-(Fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene
CID 89176325
5-Fluoro-5-prop-2-ynylcyclohexa-1,3-diene
CID 89253236
(4Z,6E)-4-ethynyl-7-fluoroocta-1,4,6-triene
CID 89419046
1-Fluoro-5,6-dimethylidenecyclohexa-1,3-diene
CID 90736772
2-Fluoro-5,6-dimethylidenecyclohexa-1,3-diene
CID 101410254
(3Z,5E)-7-methylidene-5-(trifluoromethyl)nona-3,5-dien-1,8-diyne
CID 121460360
1-Ethynyl-4-fluorocyclohexa-1,3-diene
CID 123384925
3-Ethynyl-2-fluorohexa-2,4-diene
CID 123649970

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 2-ethynyl-5-fluorocyclohexa-1,3-diene (CID 91217887) is 2-ethynyl-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-ethynyl-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 2-ethynyl-5-fluorocyclohexa-1,3-diene is C#CC1=CCC(F)C=C1.
What is the InChIKey of 2-ethynyl-5-fluorocyclohexa-1,3-diene?
The InChIKey is UAYHTFUJGZDYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F/c1-2-7-3-5-8(9)6-4-7/h1,3-5,8H,6H2.
What are the key properties of 2-ethynyl-5-fluorocyclohexa-1,3-diene?
2-ethynyl-5-fluorocyclohexa-1,3-diene has a molecular weight of 122.14 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 91217887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).